过渡金属一氧化物中的交换耦合：电子结构计算
Exchange coupling in transition metal monoxides: Electronic structure calculations
摘要：
用从头算方法研究了反铁磁强关联三维过渡金属一氧化物中的磁交换相互作用。它们的电子结构计算使用本地自相互作用校正的方法，实施内的Korringa-Kohn-Rostoker能带结构方法，这是基于多重散射理论。用磁力定理计算了海森堡交换常数。在此基础上计算了相应的Neel温度T_N和自旋波色散。用平均场近似、随机相位近似和蒙特卡罗模拟方法计算了Neel温度。用计算的交换常数研究了不同晶格常数下T_N的压力依赖性。所有的计算结果与实验数据进行了比较。
英文摘要：
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neel temperatures T_N and spin wave dispersions are calculated. The Neel temperatures are obtained using mean field approximation, random phase approximation and Monte Carlo simulations. The pressure dependence of T_N is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.
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